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PUBCHEM-ZINC03694295

 MMsINC code: MMs03045281
Type: Neutral
Formula: C26H32N4O
SMILES:   O(C)c1ccccc1-n1nc(c2CCCCNc12)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C26H32N4O/c1-31-24-13-6-5-12-23(24)30-26-22(11-7-8-16-27-26)25(28-30)21-14-17-29(18-15-21)19-20-9-3-2-4-10-20/h2-6,9-10,12-13,21,27H,7-8,11,14-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -4.56498  SlogP: 5.27507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836542  Sterimol/B1: 2.17509  Sterimol/B2: 4.03082  Sterimol/B3: 4.8655
  Sterimol/B4: 10.4121  Sterimol/L: 17.3057 
 
 Surface and Volume Properties
  Accessible surface: 721.575  Positive charged surface: 528.378  Negative charged surface: 193.197  Volume: 428
  Hydrophobic surface: 690.806  Hydrophilic surface: 30.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03045282
PUBCHEM-ZINC03694295